acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid

C36H43N3O4 — CID 168897502

IUPACacetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid
SMILESC#C.C=Cc1c(C)/c2[nH]/c1=C\c1[nH]c(c(CC)c1C)/C=C1\N=C(C(C(=O)O)=C1C)/C(C)=C(\C)[C@@H](CCC(=O)O)[C@H](C)C/C=2
InChIInChI=1S/C34H41N3O4.C2H2/c1-9-23-20(6)26-13-11-17(3)25(12-14-31(38)39)18(4)19(5)33-32(34(40)41)22(8)28(37-33)16-30-24(10-2)21(7)27(36-30)15-29(23)35-26;1-2/h9,13,15-17,25,35-36H,1,10-12,14H2,2-8H3,(H,38,39)(H,40,41);1-2H/b19-18+,26-13-,28-16-,29-15-;/t17-,25+;/m1./s1
InChIKeyCUBIBAMOMNBGJP-LZTTUZPPSA-N
MW581.76 g/mol
LogP6.08
Rot. Bonds6

About acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid

acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid (PubChem CID 168897502) has the molecular formula C36H43N3O4 and a molecular weight of 581.76 g/mol. Its IUPAC name is acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid.

Molecular Properties

Compound Nameacetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid
PubChem CID168897502
Molecular FormulaC36H43N3O4
Molecular Weight581.76 g/mol
Exact Mass581.33
IUPAC Nameacetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid
SMILESC#C.C=Cc1c(C)/c2[nH]/c1=C\c1[nH]c(c(CC)c1C)/C=C1\N=C(C(C(=O)O)=C1C)/C(C)=C(\C)[C@@H](CCC(=O)O)[C@H](C)C/C=2
InChIInChI=1S/C34H41N3O4.C2H2/c1-9-23-20(6)26-13-11-17(3)25(12-14-31(38)39)18(4)19(5)33-32(34(40)41)22(8)28(37-33)16-30-24(10-2)21(7)27(36-30)15-29(23)35-26;1-2/h9,13,15-17,25,35-36H,1,10-12,14H2,2-8H3,(H,38,39)(H,40,41);1-2H/b19-18+,26-13-,28-16-,29-15-;/t17-,25+;/m1./s1
InChIKeyCUBIBAMOMNBGJP-LZTTUZPPSA-N
XLogP6.08
TPSA118.54 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid with MolForge

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Related Compounds

(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid
CID 154041396
(17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid
CID 91452767
methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 54011745
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54361438
(9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid
CID 137332371
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54171118
3-[(1Z,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
CID 134163610
3-[(1Z,4Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12-trimethyl-17-methylidene-22,23-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54698040
18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid
CID 54426326
methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate
CID 135548263
(17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid
CID 177474750

Frequently Asked Questions

What is the IUPAC name of acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid?
The IUPAC name of acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid (CID 168897502) is acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid.
What is the SMILES notation for acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid?
The canonical SMILES for acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid is C#C.C=Cc1c(C)/c2[nH]/c1=C\c1[nH]c(c(CC)c1C)/C=C1\N=C(C(C(=O)O)=C1C)/C(C)=C(\C)[C@@H](CCC(=O)O)[C@H](C)C/C=2.
What is the InChIKey of acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid?
The InChIKey is CUBIBAMOMNBGJP-LZTTUZPPSA-N. The full InChI is InChI=1S/C34H41N3O4.C2H2/c1-9-23-20(6)26-13-11-17(3)25(12-14-31(38)39)18(4)19(5)33-32(34(40)41)22(8)28(37-33)16-30-24(10-2)21(7)27(36-30)15-29(23)35-26;1-2/h9,13,15-17,25,35-36H,1,10-12,14H2,2-8H3,(H,38,39)(H,40,41);1-2H/b19-18+,26-13-,28-16-,29-15-;/t17-,25+;/m1./s1.
What are the key properties of acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid?
acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid has a molecular weight of 581.76 g/mol, XLogP of 6.08, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(1Z,7Z,12E,14S,15R,17Z)-14-(2-carboxyethyl)-20-ethenyl-5-ethyl-4,9,12,13,15,19-hexamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,17,19-nonaene-10-carboxylic acid is sourced from PubChem (CID 168897502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).